2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 838737
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(C1)(O)CN1CCCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-14-10-15(2)20-17(16(14)11-19)22-9-6-18(23,13-22)12-21-7-4-3-5-8-21/h10,23H,3-9,12-13H2,1-2H3
• InChIKey: JWERUQQKHYBQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.984565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2870238
• LogD (pH = 7.4): 0.2523492
• Log P: 2.0098417
• 摩尔折射率: 92.9071 cm^3
• 极化性: 35.034424 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.62
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3